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ANALYTICONDISCOVERY-ZINC08296016

 MMsINC code: MMs00039294
Type: Ionized
Formula: C14H25N4O4S+
SMILES:   S1C2C(N=C1NCC[NH+]1CCOCC1)C(O)C(O)CC2C(=O)N
InChI:   InChI=1/C14H24N4O4S/c15-13(21)8-7-9(19)11(20)10-12(8)23-14(17-10)16-1-2-18-3-5-22-6-4-18/h8-12,19-20H,1-7H2,(H2,15,21)(H,16,17)/p+1/t8-,9+,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=53.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.444 g/mol  logS: -1.20011  SlogP: -3.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775813  Sterimol/B1: 3.17215  Sterimol/B2: 3.54717  Sterimol/B3: 4.62261
  Sterimol/B4: 6.24267  Sterimol/L: 15.6817 
 
 Surface and Volume Properties
  Accessible surface: 586.05  Positive charged surface: 449.463  Negative charged surface: 136.587  Volume: 311.625
  Hydrophobic surface: 306.656  Hydrophilic surface: 279.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs00039293
ANALYTICONDISCOVERY-ZINC08296016